Shodhganga Collection:http://hdl.handle.net/10603/110415
Thu, 22 Feb 2018 07:32:32 GMT2018-02-22T07:32:32ZDevelopment and Evaluation of Novel Molecular Descriptors for Accelerating Drug Discovery Processhttp://hdl.handle.net/10603/183502
Title: Development and Evaluation of Novel Molecular Descriptors for Accelerating Drug Discovery Process
Abstract: Historically man looked at herbs for alleviating pain and suffering. It is not surprising that throughout history man has searched for remedies to fight against disease. Ancient civilizations had complete treatises as compilation of herbs or mixtures used as therapeutic substances to alleviate and treat disease (Enrique, 2011). Modern day remedies do not depend entirely on herbs but on compounds that evolve through a complex, multivariate drug discovery process for economical production of a stable, potent compound with high therapeutic efficacy and low toxicity. In general drug discovery (DD) process consists of seven sequential steps: selection of target disease, target hypothesis, lead molecule identification, lead optimization, pre-clinical study and clinical trial and pharmacogenomic optimization. Generation/ optimization and testing lead chemical compounds have been considered the main bottlenecks in drug discovery process.
newlineIn the classical approach, a number of chemicals in the range 103 104 is synthesized and assayed to identify lead compounds, whereas the introduction of combinatorial chemistry (CC) and high throughput screening (HTS) has increased the range to 105 106. Although automation has increased the speed and reliability of HTS, still these chemical compounds need to be synthesized before the screening. Machine learning models (ML) are useful to enhance lead identification using a virtual HTS (vHTS) screening technique even in the range of 107 108 molecules as there is no need to synthesize all these compounds. The ML models are also used to predict molecules that have a high probability of interacting with the selected target. In the vHTS approach chemical compound structures are generated using computer programmes that offer possibility to explore a diverse chemical skeletons and a much higher number of molecules (Ivanciuc, 2008). Increased efficiency of drug discovery process owe to computational screening techniques which are faster, simple and less expensive than HTS in identification of ...http://hdl.handle.net/10603/183502Synthesis and Biological Evaluation of Substituted Heterocyclic Derivatives Using QSAR Approachhttp://hdl.handle.net/10603/183488
Title: Synthesis and Biological Evaluation of Substituted Heterocyclic Derivatives Using QSAR Approach
Abstract: In recent years, a number of life-threatening infections caused by multi-drug
newlineresistant Gram-positive and Gram-negative pathogenic bacteria have reached an alarming
newlinelevel in many countries. A number of clinical reports published in the United States and
newlineother countries have independently established the emergence of resistance to
newlinevancomycin, in methicillin-resistance Staphylococcus aureus (MRSA) isolates and other
newlinehuman pathogenic Gram-negative bacteria isolates. Infections caused by these
newlinemicroorganisms pose a serious challenge to scientific community to evolve an effective
newlinetherapy based on new antibacterial agents.
newlineSignificant advances in detection and treatment of cancer have been made in
newlinerecent years still the incidence of some malignancies is rampant that need to be
newlineeliminated or atleast brought down to acceptable level. Established treatments such as
newlinecytotoxic chemotherapy and radiotherapy provide only transient therapeutic benefits for
newlinetumor type malignancies that too with severe side effects. The challenge is to develop
newlinenew and efficient chemotherapeutic agents so that cancer treatment may be well
newlinemanaged.
newlineBenzimidazole is an important heterocyclic compound and pharmacophore in
newlinemedicinal chemistry and pharmaceutical industry. A wide variety of benzimidazole
newlinederivatives have been synthesized and reported for their diverse pharmacological
newlineactivities such as antioxidant, antimicrobial, antihelmintic, anticancer, antiviral,
newlineantiparasitic, anti-inflammatory, anti-HIV and antihypertensive etc.
newlineQuantitative Structure Activity Relationship (QSAR) has proved to be a useful
newlinetool for rational search of bioactive molecules. QSAR is essentially a mathematical
newlinerelationship between molecular descriptor based on physicochemical properties of a
newlinedrug molecule and biological activity. In this context, QSAR helps in identification of
newlinethe minimum number of compounds that need to be synthesized having desired
newlinebiological activity. The real value of QSAR lies in establishing a predictive scheme
newlinebased on biological activity ....http://hdl.handle.net/10603/183488Measurement and Modeling of CO Concentration in Micro Environment of a Typical Urban Roadwayshttp://hdl.handle.net/10603/183470
Title: Measurement and Modeling of CO Concentration in Micro Environment of a Typical Urban Roadways
Abstract: A high concentration of Carbon Monoxide (CO) persists in the micro-environment due to the closely spaced high-rise buildings on either side of the roadways causing built up of the pollutant. The urban inhabitants residing in micro-environment of the urban roadways and intersections (junctions) are the most affected group besides the pedestrians and the motorists. The measurement of CO emitted by the vehicles passing through the micro-environment of urban roadways is necessary to understand and mitigate its harmful effects. This study was, therefore, undertaken to measure CO concentration in the micro-environment of urban roadways over a period of time and values of necessary parameters required for line source models, CALINE 4 and CAL3QHCR, were recorded. The predicted CO values were compared with actual recorded values of CO.
newlineA multivariate linear regression equation has been developed for predicting CO concentration with six independent parameters such as wind speed, wind direction, atmospheric stability, emission factor, temperature and number of vehicles in the micro-environments of the two selected urban roadways.
newlineThe CO concentration was measured for three consecutive days each in the months of February, May and December, 2009 and 2010 between 9:00 AM to 21:00 PM , at three receptor positions placed each at Kasturba Ghandhi Marg(KGM) and Barakhambha Road(BKR) using a portable online CO monitor. Input files were prepared with the relevant information about necessary input parameters such as traffic volume, composite emission factor, meteorological data and terrain conditions.
newlineThe average hourly concentration of measured CO at both the locations clearly shows three peaks during the day for all the months of the years 2009 and 2010. The effect of lower temperature is clearly indicated by the higher average hourly CO concentration in the months of December and February compared to the month of May...http://hdl.handle.net/10603/183470Anaerobic Degradation of Dairy Milk Wastewaterhttp://hdl.handle.net/10603/183469
Title: Anaerobic Degradation of Dairy Milk Wastewater
Abstract: Large amounts of wastewater generated during cleaning and washing in the milk processing unit of dairy industry result in land and water pollution unless treated properly before its discharge. The aim of the present study is, therefore, to find optimal conditions at which the pollution may be reduced quickly. Statistical analysis of COD removal efficiency data generated under the optimal conditions along with study of milk degradation reaction kinetics may help in deciding the reactor configuration for a pilot scale study. The degradation reaction kinetics of synthetic milk was carried out under the optimal conditions in a batch anaerobic reactor with seeds and with seed + PVC. This helped in designing a laboratory scale recirculating anaerobic baffled batch reactor (RABBR). Experiments were performed in RABBR fabricated out of PERSPEX sheet and two reactor configurations i.e., without partition and with partition were tested in the laboratory. It was observed that the COD and BOD removal efficiency improved with the addition of partitions.
newlineThe experimental data were generated by varying parameters namely, temperature, organic loading , retention time under anaerobic conditions with/without seeds/PVC in the batch reactor operated at pH of 7.0. The biochemical oxygen demand (BOD3 at 270C) and chemical oxygen demand (COD) were determined as per standard procedure described in Standard Methods of Water and Wastewater Testing. COD removal at two different experimental conditions such as with added seeds and with added seeds along with PVC were recorded. The results show the dependency of BOD and COD reduction on organic loadings, retention time, and temperature, for the three different cases: without added seeds, with added seeds and with added seeds along with PVC. The percentage reduction of BOD and COD increased monotonically with organic loading and retention time in three temperature ranges i.e., psycophilic, mesophilic and thermophilic. The added seeds were found to reduced the time of treatment because ...http://hdl.handle.net/10603/183469